Experimentally Verified Alcohol Adsorption Isotherms in Nanoporous Materials from Literature Meta-Analysis
Abstract
Systematic collection of replicate experimental data via literature meta-analysis is a powerful approach for assessing the reproducibility of physical properties data. In this paper, we use meta-analysis to examine the adsorption equilibrium of alcohols in porous materials using a collection of more than 500 alcohol isotherm measurements. We report consensus isotherms (after rejecting outliers) using experimentally measured replicates for 11 systems with methanol, ethanol, 1-propanol, or 2-methylpropan-1-ol adsorption as well as assess experimental reproducibility for another 50 systems with these adsorbates, 1- butanol or 2-phenylethan-1-ol. Our analysis indicates that ~20% of reported adsorption isotherms for alcohols are outliers, an observation that is similar to earlier analyses of CO2 adsorption experiments. We compare a variety of replicate experiments using metal–organic framework adsorbents with predictions from molecular simulations using generic force fields in order to examine the ability of these simulations to predict alcohol adsorption in these materials.
- Authors:
-
[1]
- School of Chemical & Biomolecular Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, United States
- Publication Date:
- Research Org.:
- Georgia Institute of Technology, Atlanta, GA (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE), Energy Efficiency Office. Advanced Manufacturing Office
- OSTI Identifier:
- 1660305
- Alternate Identifier(s):
- OSTI ID: 1671289
- Grant/Contract Number:
- EE0007888
- Resource Type:
- Published Article
- Journal Name:
- Journal of Chemical and Engineering Data
- Additional Journal Information:
- Journal Name: Journal of Chemical and Engineering Data Journal Volume: 65 Journal Issue: 10; Journal ID: ISSN 0021-9568
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Alcohols; Isotherms; Adsorption; Metal organic frameworks; Materials
Citation Formats
Bingel, Lukas W., Chen, Andrew, Agrawal, Mayank, and Sholl, David S. Experimentally Verified Alcohol Adsorption Isotherms in Nanoporous Materials from Literature Meta-Analysis. United States: N. p., 2020.
Web. doi:10.1021/acs.jced.0c00598.
Bingel, Lukas W., Chen, Andrew, Agrawal, Mayank, & Sholl, David S. Experimentally Verified Alcohol Adsorption Isotherms in Nanoporous Materials from Literature Meta-Analysis. United States. https://doi.org/10.1021/acs.jced.0c00598
Bingel, Lukas W., Chen, Andrew, Agrawal, Mayank, and Sholl, David S. Sun .
"Experimentally Verified Alcohol Adsorption Isotherms in Nanoporous Materials from Literature Meta-Analysis". United States. https://doi.org/10.1021/acs.jced.0c00598.
@article{osti_1660305,
title = {Experimentally Verified Alcohol Adsorption Isotherms in Nanoporous Materials from Literature Meta-Analysis},
author = {Bingel, Lukas W. and Chen, Andrew and Agrawal, Mayank and Sholl, David S.},
abstractNote = {Systematic collection of replicate experimental data via literature meta-analysis is a powerful approach for assessing the reproducibility of physical properties data. In this paper, we use meta-analysis to examine the adsorption equilibrium of alcohols in porous materials using a collection of more than 500 alcohol isotherm measurements. We report consensus isotherms (after rejecting outliers) using experimentally measured replicates for 11 systems with methanol, ethanol, 1-propanol, or 2-methylpropan-1-ol adsorption as well as assess experimental reproducibility for another 50 systems with these adsorbates, 1- butanol or 2-phenylethan-1-ol. Our analysis indicates that ~20% of reported adsorption isotherms for alcohols are outliers, an observation that is similar to earlier analyses of CO2 adsorption experiments. We compare a variety of replicate experiments using metal–organic framework adsorbents with predictions from molecular simulations using generic force fields in order to examine the ability of these simulations to predict alcohol adsorption in these materials.},
doi = {10.1021/acs.jced.0c00598},
journal = {Journal of Chemical and Engineering Data},
number = 10,
volume = 65,
place = {United States},
year = {2020},
month = {9}
}
Free Publicly Available Full Text
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https://doi.org/10.1021/acs.jced.0c00598
https://doi.org/10.1021/acs.jced.0c00598
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Table 1: Independence Rating for Adsorption Isotherms
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